2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine

C17H27BrN4O3 — CID 111098935

IUPAC2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine
SMILESCOc1cc(Br)c(C/N=C(\N)NCCCN2CCOCC2)cc1OC
InChIInChI=1S/C17H27BrN4O3/c1-23-15-10-13(14(18)11-16(15)24-2)12-21-17(19)20-4-3-5-22-6-8-25-9-7-22/h10-11H,3-9,12H2,1-2H3,(H3,19,20,21)
InChIKeyXLNIAVQLENNFIB-UHFFFAOYSA-N
MW415.33 g/mol
LogP1.59
Rot. Bonds8

About 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine

2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine (PubChem CID 111098935) has the molecular formula C17H27BrN4O3 and a molecular weight of 415.33 g/mol. Its IUPAC name is 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine
PubChem CID111098935
Molecular FormulaC17H27BrN4O3
Molecular Weight415.33 g/mol
Exact Mass414.13
IUPAC Name2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine
SMILESCOc1cc(Br)c(C/N=C(\N)NCCCN2CCOCC2)cc1OC
InChIInChI=1S/C17H27BrN4O3/c1-23-15-10-13(14(18)11-16(15)24-2)12-21-17(19)20-4-3-5-22-6-8-25-9-7-22/h10-11H,3-9,12H2,1-2H3,(H3,19,20,21)
InChIKeyXLNIAVQLENNFIB-UHFFFAOYSA-N
XLogP1.59
TPSA81.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.33
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
CID 110972705
2-[(4-methoxy-3-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111095727
2-[3-(4-bromo-2-methoxyphenyl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 110032190
2-[3-(4-bromo-2-methoxyphenyl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110032189
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111051758
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111028270
2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111096741
2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111096740
2-[[2-(2-methylpropoxy)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111074543
2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111033514
2-[(5-methylthiophen-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111046021
2-[(3,4-dimethoxyphenyl)methyl]-1-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111034792

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine (CID 111098935) is 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine is COc1cc(Br)c(C/N=C(\N)NCCCN2CCOCC2)cc1OC.
What is the InChIKey of 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine?
The InChIKey is XLNIAVQLENNFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN4O3/c1-23-15-10-13(14(18)11-16(15)24-2)12-21-17(19)20-4-3-5-22-6-8-25-9-7-22/h10-11H,3-9,12H2,1-2H3,(H3,19,20,21).
What are the key properties of 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine?
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine has a molecular weight of 415.33 g/mol, XLogP of 1.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111098935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).